2-methyl-N-[(4-octoxyphenyl)methyl]propan-1-amine

C19H33NO — CID 60657431

IUPAC2-methyl-N-[(4-octoxyphenyl)methyl]propan-1-amine
SMILESCCCCCCCCOc1ccc(CNCC(C)C)cc1
InChIInChI=1S/C19H33NO/c1-4-5-6-7-8-9-14-21-19-12-10-18(11-13-19)16-20-15-17(2)3/h10-13,17,20H,4-9,14-16H2,1-3H3
InChIKeyREGKXWDGFIBSFG-UHFFFAOYSA-N
MW291.48 g/mol
LogP5.17
Rot. Bonds12

About 2-methyl-N-[(4-octoxyphenyl)methyl]propan-1-amine

2-methyl-N-[(4-octoxyphenyl)methyl]propan-1-amine (PubChem CID 60657431) has the molecular formula C19H33NO and a molecular weight of 291.48 g/mol. Its IUPAC name is 2-methyl-N-[(4-octoxyphenyl)methyl]propan-1-amine.

Molecular Properties

Compound Name2-methyl-N-[(4-octoxyphenyl)methyl]propan-1-amine
PubChem CID60657431
Molecular FormulaC19H33NO
Molecular Weight291.48 g/mol
Exact Mass291.26
IUPAC Name2-methyl-N-[(4-octoxyphenyl)methyl]propan-1-amine
SMILESCCCCCCCCOc1ccc(CNCC(C)C)cc1
InChIInChI=1S/C19H33NO/c1-4-5-6-7-8-9-14-21-19-12-10-18(11-13-19)16-20-15-17(2)3/h10-13,17,20H,4-9,14-16H2,1-3H3
InChIKeyREGKXWDGFIBSFG-UHFFFAOYSA-N
XLogP5.17
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.48
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-methyl-N-[(4-propoxyphenyl)methyl]propan-1-amine
CID 28610770
(2S)-1-[(4-hexoxyphenyl)methylamino]propan-2-ol
CID 46872164
2-ethoxy-N-[(4-pentoxyphenyl)methyl]propan-1-amine
CID 115655578
N-[[4-(hexoxymethyl)phenyl]methyl]-2-methylpropan-1-amine
CID 63492309
2-methyl-3-methylsulfanyl-N-[(4-pentoxyphenyl)methyl]propan-1-amine
CID 63981906
N-[(4-hexoxyphenyl)methyl]hexan-1-amine
CID 54807832
N-[(4-ethoxyphenyl)methyl]-2-methylpropan-1-amine
CID 961342
N-[(4-ethoxyphenyl)methyl]-2-methylpropan-1-amine;hydrochloride
CID 17291298
N-[[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]methyl]-2-methylpropan-1-amine
CID 62446407
1-[(4-butoxyphenyl)methylamino]-3-methylbutan-2-ol
CID 115630592
N-[(4-pentoxyphenyl)methyl]propan-2-amine
CID 29288376
4-(4-butylphenoxy)-N-(2-methylpropyl)butan-1-amine
CID 115493310

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(4-octoxyphenyl)methyl]propan-1-amine?
The IUPAC name of 2-methyl-N-[(4-octoxyphenyl)methyl]propan-1-amine (CID 60657431) is 2-methyl-N-[(4-octoxyphenyl)methyl]propan-1-amine.
What is the SMILES notation for 2-methyl-N-[(4-octoxyphenyl)methyl]propan-1-amine?
The canonical SMILES for 2-methyl-N-[(4-octoxyphenyl)methyl]propan-1-amine is CCCCCCCCOc1ccc(CNCC(C)C)cc1.
What is the InChIKey of 2-methyl-N-[(4-octoxyphenyl)methyl]propan-1-amine?
The InChIKey is REGKXWDGFIBSFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33NO/c1-4-5-6-7-8-9-14-21-19-12-10-18(11-13-19)16-20-15-17(2)3/h10-13,17,20H,4-9,14-16H2,1-3H3.
What are the key properties of 2-methyl-N-[(4-octoxyphenyl)methyl]propan-1-amine?
2-methyl-N-[(4-octoxyphenyl)methyl]propan-1-amine has a molecular weight of 291.48 g/mol, XLogP of 5.17, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(4-octoxyphenyl)methyl]propan-1-amine is sourced from PubChem (CID 60657431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).